Phase solubility, 1H NMR and molecular modelling studies of bupivacaine hydrochloride complexation with different cyclodextrin derivates

► Among CD tested, SBE-β-CD and EPI-β-CD are the best complexing agents for BVP HCl. ► Methylated phenyl ring of drug molecule was included into the CD central cavity, irrespective of the presence and type of substituents. ► The remaining portion of the drug remained outside, interacting with CD substituents. ► This interaction probably gained into better complex stability and solubility. ► SBE-β-CD showed some chiral selectivity against the drug.